MMsINC Database Search


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MMsINC code: MMs00269568

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)CCNC(=O)CC

InChI:

InChI=1/C21H24N4O3/c1-4-20(26)22-12-11-19-24-16-13-14(9-10-17(16)25(19)2)23-21(27)15-7-5-6-8-18(15)28-3/h5-10,13H,4,11-12H2,1-3H3,(H,22,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6905 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -3.96751	SlogP: 3.26207	Reactive groups: 0

Topological Properties
Globularity: 0.0170084	Sterimol/B1: 2.39179	Sterimol/B2: 4.06946	Sterimol/B3: 4.55589
Sterimol/B4: 6.32879	Sterimol/L: 22.4302

Surface and Volume Properties
Accessible surface: 695.353	Positive charged surface: 491.907	Negative charged surface: 203.446	Volume: 371.875
Hydrophobic surface: 563.891	Hydrophilic surface: 131.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.